2,6-dichlorothieno[3,2-d]pyrimidine-4-carboxylic acid;(2,6-dichlorothieno[3,2-d]pyrimidin-4-yl)-pyrrolidin-1-ylmethanone

C18H11Cl4N5O3S2 — CID 163517859

IUPAC2,6-dichlorothieno[3,2-d]pyrimidine-4-carboxylic acid;(2,6-dichlorothieno[3,2-d]pyrimidin-4-yl)-pyrrolidin-1-ylmethanone
SMILESO=C(O)c1nc(Cl)nc2cc(Cl)sc12.O=C(c1nc(Cl)nc2cc(Cl)sc12)N1CCCC1
InChIInChI=1S/C11H9Cl2N3OS.C7H2Cl2N2O2S/c12-7-5-6-9(18-7)8(15-11(13)14-6)10(17)16-3-1-2-4-16;8-3-1-2-5(14-3)4(6(12)13)11-7(9)10-2/h5H,1-4H2;1H,(H,12,13)
InChIKeyDIHGRJJGBBLOFC-UHFFFAOYSA-N
MW551.26 g/mol
LogP5.93
Rot. Bonds2

About 2,6-dichlorothieno[3,2-d]pyrimidine-4-carboxylic acid;(2,6-dichlorothieno[3,2-d]pyrimidin-4-yl)-pyrrolidin-1-ylmethanone

2,6-dichlorothieno[3,2-d]pyrimidine-4-carboxylic acid;(2,6-dichlorothieno[3,2-d]pyrimidin-4-yl)-pyrrolidin-1-ylmethanone (PubChem CID 163517859) has the molecular formula C18H11Cl4N5O3S2 and a molecular weight of 551.26 g/mol. Its IUPAC name is 2,6-dichlorothieno[3,2-d]pyrimidine-4-carboxylic acid;(2,6-dichlorothieno[3,2-d]pyrimidin-4-yl)-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name2,6-dichlorothieno[3,2-d]pyrimidine-4-carboxylic acid;(2,6-dichlorothieno[3,2-d]pyrimidin-4-yl)-pyrrolidin-1-ylmethanone
PubChem CID163517859
Molecular FormulaC18H11Cl4N5O3S2
Molecular Weight551.26 g/mol
Exact Mass548.91
IUPAC Name2,6-dichlorothieno[3,2-d]pyrimidine-4-carboxylic acid;(2,6-dichlorothieno[3,2-d]pyrimidin-4-yl)-pyrrolidin-1-ylmethanone
SMILESO=C(O)c1nc(Cl)nc2cc(Cl)sc12.O=C(c1nc(Cl)nc2cc(Cl)sc12)N1CCCC1
InChIInChI=1S/C11H9Cl2N3OS.C7H2Cl2N2O2S/c12-7-5-6-9(18-7)8(15-11(13)14-6)10(17)16-3-1-2-4-16;8-3-1-2-5(14-3)4(6(12)13)11-7(9)10-2/h5H,1-4H2;1H,(H,12,13)
InChIKeyDIHGRJJGBBLOFC-UHFFFAOYSA-N
XLogP5.93
TPSA109.17 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.26
LogP ≤ 55.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2,6-dichlorothieno[3,2-d]pyrimidine-4-carboxylic acid;(2,6-dichlorothieno[3,2-d]pyrimidin-4-yl)-pyrrolidin-1-ylmethanone with MolForge

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Related Compounds

2-Chloro-6-(trifluoromethyl)thieno[3,2-d]pyrimidine-4-carboxylic acid;[2-chloro-6-(trifluoromethyl)thieno[3,2-d]pyrimidin-4-yl]-pyrrolidin-1-ylmethanone;cyclopentane
CID 163615395
2,6-Dichlorothieno[3,2-d]pyrimidine-4-carboxylic acid
CID 137539033
6-chloro-2-[[(1S)-1-pyridin-2-ylethyl]amino]thieno[3,2-d]pyrimidine-4-carboxylic acid
CID 153637868
4-Chlorothieno[3,2-d]pyrimidine;methyl thieno[3,2-d]pyrimidine-4-carboxylate;thieno[3,2-d]pyrimidine-4-carboxylic acid
CID 159530026
4-Chlorothieno[3,2-d]pyrimidine;4-chlorothieno[3,2-d]pyrimidine-6-carboxylic acid
CID 161260250
[6-chloro-2-[[(1S)-1-pyridin-2-ylethyl]amino]thieno[3,2-d]pyrimidin-4-yl]-[(3R)-3-fluoropyrrolidin-1-yl]methanone;2,6-dichlorothieno[3,2-d]pyrimidine-4-carboxylic acid;(3R)-3-fluoropyrrolidine;(1S)-1-pyridin-2-ylethanamine
CID 163431265
Tert-butyl 2,6-dichlorothieno[3,2-d]pyrimidine-4-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;2,6-dichlorothieno[3,2-d]pyrimidine-4-carboxylic acid;2-methylpropan-2-ol
CID 163562174
2,6-Dichlorothieno[3,2-d]pyrimidine-4-carboxylic acid;ethyl 2,6-dichlorothieno[3,2-d]pyrimidine-4-carboxylate
CID 163670815
2,6-Dichloro-4-(1-ethoxyethenyl)thieno[3,2-d]pyrimidine;ethyl 2,6-dichlorothieno[3,2-d]pyrimidine-4-carboxylate
CID 163785317
2-chloro-6-methylthieno[3,2-d]pyrimidine-4-carboxylic acid;(2-chloro-6-methylthieno[3,2-d]pyrimidin-4-yl)-[(3R)-3-hydroxypyrrolidin-1-yl]methanone;cyclopentanol;methane
CID 164156692

Frequently Asked Questions

What is the IUPAC name of 2,6-dichlorothieno[3,2-d]pyrimidine-4-carboxylic acid;(2,6-dichlorothieno[3,2-d]pyrimidin-4-yl)-pyrrolidin-1-ylmethanone?
The IUPAC name of 2,6-dichlorothieno[3,2-d]pyrimidine-4-carboxylic acid;(2,6-dichlorothieno[3,2-d]pyrimidin-4-yl)-pyrrolidin-1-ylmethanone (CID 163517859) is 2,6-dichlorothieno[3,2-d]pyrimidine-4-carboxylic acid;(2,6-dichlorothieno[3,2-d]pyrimidin-4-yl)-pyrrolidin-1-ylmethanone.
What is the SMILES notation for 2,6-dichlorothieno[3,2-d]pyrimidine-4-carboxylic acid;(2,6-dichlorothieno[3,2-d]pyrimidin-4-yl)-pyrrolidin-1-ylmethanone?
The canonical SMILES for 2,6-dichlorothieno[3,2-d]pyrimidine-4-carboxylic acid;(2,6-dichlorothieno[3,2-d]pyrimidin-4-yl)-pyrrolidin-1-ylmethanone is O=C(O)c1nc(Cl)nc2cc(Cl)sc12.O=C(c1nc(Cl)nc2cc(Cl)sc12)N1CCCC1.
What is the InChIKey of 2,6-dichlorothieno[3,2-d]pyrimidine-4-carboxylic acid;(2,6-dichlorothieno[3,2-d]pyrimidin-4-yl)-pyrrolidin-1-ylmethanone?
The InChIKey is DIHGRJJGBBLOFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9Cl2N3OS.C7H2Cl2N2O2S/c12-7-5-6-9(18-7)8(15-11(13)14-6)10(17)16-3-1-2-4-16;8-3-1-2-5(14-3)4(6(12)13)11-7(9)10-2/h5H,1-4H2;1H,(H,12,13).
What are the key properties of 2,6-dichlorothieno[3,2-d]pyrimidine-4-carboxylic acid;(2,6-dichlorothieno[3,2-d]pyrimidin-4-yl)-pyrrolidin-1-ylmethanone?
2,6-dichlorothieno[3,2-d]pyrimidine-4-carboxylic acid;(2,6-dichlorothieno[3,2-d]pyrimidin-4-yl)-pyrrolidin-1-ylmethanone has a molecular weight of 551.26 g/mol, XLogP of 5.93, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dichlorothieno[3,2-d]pyrimidine-4-carboxylic acid;(2,6-dichlorothieno[3,2-d]pyrimidin-4-yl)-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 163517859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).